3-[3-bromo-2-fluoro-5-(methoxymethyl)phenyl]-1-methylpyrazol-5-amine

C12H13BrFN3O — CID 117499168

IUPAC3-[3-bromo-2-fluoro-5-(methoxymethyl)phenyl]-1-methylpyrazol-5-amine
SMILESCOCc1cc(Br)c(F)c(-c2cc(N)n(C)n2)c1
InChIInChI=1S/C12H13BrFN3O/c1-17-11(15)5-10(16-17)8-3-7(6-18-2)4-9(13)12(8)14/h3-5H,6,15H2,1-2H3
InChIKeyNINLJAINIAXMRL-UHFFFAOYSA-N
MW314.16 g/mol
LogP2.72
Rot. Bonds3

About 3-[3-bromo-2-fluoro-5-(methoxymethyl)phenyl]-1-methylpyrazol-5-amine

3-[3-bromo-2-fluoro-5-(methoxymethyl)phenyl]-1-methylpyrazol-5-amine (PubChem CID 117499168) has the molecular formula C12H13BrFN3O and a molecular weight of 314.16 g/mol. Its IUPAC name is 3-[3-bromo-2-fluoro-5-(methoxymethyl)phenyl]-1-methylpyrazol-5-amine.

Molecular Properties

Compound Name3-[3-bromo-2-fluoro-5-(methoxymethyl)phenyl]-1-methylpyrazol-5-amine
PubChem CID117499168
Molecular FormulaC12H13BrFN3O
Molecular Weight314.16 g/mol
Exact Mass313.02
IUPAC Name3-[3-bromo-2-fluoro-5-(methoxymethyl)phenyl]-1-methylpyrazol-5-amine
SMILESCOCc1cc(Br)c(F)c(-c2cc(N)n(C)n2)c1
InChIInChI=1S/C12H13BrFN3O/c1-17-11(15)5-10(16-17)8-3-7(6-18-2)4-9(13)12(8)14/h3-5H,6,15H2,1-2H3
InChIKeyNINLJAINIAXMRL-UHFFFAOYSA-N
XLogP2.72
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.16
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2,3-difluoro-5-(methoxymethyl)phenyl]-1-methylpyrazol-5-amine
CID 117385342
3-[3-fluoro-2-methoxy-5-(methoxymethyl)phenyl]-1-methylpyrazol-5-amine
CID 117416917
3-(5-bromo-2-fluoro-3-methoxyphenyl)-1-methylpyrazol-5-amine
CID 117482985
3-(3-bromo-5-fluoro-2-methoxyphenyl)-1-methylpyrazol-5-amine
CID 117482979
3-[3-methoxy-5-(methoxymethyl)phenyl]-1-methylpyrazol-5-amine
CID 117370803
3-(2,5-difluoro-3-methoxyphenyl)-1-methylpyrazol-5-amine
CID 117350204
3-(5-bromo-2-fluoro-3-methylphenyl)-1-methylpyrazol-5-amine
CID 117456804
2-(5-amino-1-methylpyrazol-3-yl)-6-bromo-4-ethylphenol
CID 137003447
3-(3-bromo-2-fluoro-4-methoxyphenyl)-1-methylpyrazol-5-amine
CID 117482991
3-[3,4-dimethoxy-2-(methoxymethyl)phenyl]-1-methylpyrazol-5-amine
CID 117444295
3-[5-methoxy-2-(methoxymethyl)phenyl]-1-methylpyrazol-5-amine
CID 117370804
3-(2-bromo-3,4-difluorophenyl)-1-methylpyrazol-5-amine
CID 117464618

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-2-fluoro-5-(methoxymethyl)phenyl]-1-methylpyrazol-5-amine?
The IUPAC name of 3-[3-bromo-2-fluoro-5-(methoxymethyl)phenyl]-1-methylpyrazol-5-amine (CID 117499168) is 3-[3-bromo-2-fluoro-5-(methoxymethyl)phenyl]-1-methylpyrazol-5-amine.
What is the SMILES notation for 3-[3-bromo-2-fluoro-5-(methoxymethyl)phenyl]-1-methylpyrazol-5-amine?
The canonical SMILES for 3-[3-bromo-2-fluoro-5-(methoxymethyl)phenyl]-1-methylpyrazol-5-amine is COCc1cc(Br)c(F)c(-c2cc(N)n(C)n2)c1.
What is the InChIKey of 3-[3-bromo-2-fluoro-5-(methoxymethyl)phenyl]-1-methylpyrazol-5-amine?
The InChIKey is NINLJAINIAXMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3O/c1-17-11(15)5-10(16-17)8-3-7(6-18-2)4-9(13)12(8)14/h3-5H,6,15H2,1-2H3.
What are the key properties of 3-[3-bromo-2-fluoro-5-(methoxymethyl)phenyl]-1-methylpyrazol-5-amine?
3-[3-bromo-2-fluoro-5-(methoxymethyl)phenyl]-1-methylpyrazol-5-amine has a molecular weight of 314.16 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-2-fluoro-5-(methoxymethyl)phenyl]-1-methylpyrazol-5-amine is sourced from PubChem (CID 117499168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).